ACCESSION: MSBNK-AAFC-AC000794
RECORD_TITLE: Ochratoxin B; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Penicillium verrucosum

CH$NAME: Ochratoxin B
CH$NAME: (2S)-2-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₀H₁₉NO₆
CH$EXACT_MASS: 369.12122
CH$SMILES: C[C@@H]1CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1
CH$IUPAC: InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15+/m1/s1
CH$LINK: INCHIKEY DAEYIVCTQUFNTM-ABAIWWIYSA-N
CH$LINK: CAS 4825-86-9
CH$LINK: PUBCHEM CID:20966
CH$LINK: CHEMSPIDER 19723
CH$LINK: KNAPSACK C00037570
CH$LINK: COMPTOX DTXSID1075301

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 3.35
AC$CHROMATOGRAPHY: NAPS_RTI 1053
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 211.144
MS$FOCUSED_ION: PRECURSOR_M/Z 370.128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0bt9-4590000000-154523bc90f160ff3569
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  86.0971 C5H12N1+ 7.71
  142.0723 C3H12N1O5+ 9.25
  205.0502 C11H9O4+ 3.28
  216.1032 C13H14N1O2+ 5.98
  223.0602 C11H11O5+ 0.49
  231.0642 C13H11O4+ -4.24
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  59.5561 2283.619873046875 107
  62.6089 2273.927001953125 107
  63.1393 2034.2662353515625 95
  72.0816 2540.73828125 119
  80.8296 2070.106689453125 97
  84.0219 2127.397705078125 100
  86.0964 10782.4306640625 512
  99.8447 2284.084716796875 107
  120.0901 2188.93359375 103
  141.1026 2533.017822265625 119
  142.071 2241.64501953125 105
  143.0816 11014.8095703125 523
  146.8225 2542.3583984375 120
  157.0971 12375.7890625 588
  205.0495 18029.650390625 857
  211.144 21000.318359375 999
  216.1019 4518.34228515625 214
  223.0601 3472.020751953125 164
  231.0652 2506.91162109375 118
  337.9971 2769.09423828125 130
//